(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C25H27N3O3S — CID 126214238

IUPAC(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCCN(CC)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C25H27N3O3S/c1-3-26(4-2)21-11-9-18(10-12-21)15-22-24(30)28(25(31)32-22)17-23(29)27-14-13-19-7-5-6-8-20(19)16-27/h5-12,15H,3-4,13-14,16-17H2,1-2H3/b22-15-
InChIKeyDWQKURXLTQSADS-JCMHNJIXSA-N
MW449.58 g/mol
LogP4.15
Rot. Bonds6

About (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126214238) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126214238
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESCCN(CC)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C25H27N3O3S/c1-3-26(4-2)21-11-9-18(10-12-21)15-22-24(30)28(25(31)32-22)17-23(29)27-14-13-19-7-5-6-8-20(19)16-27/h5-12,15H,3-4,13-14,16-17H2,1-2H3/b22-15-
InChIKeyDWQKURXLTQSADS-JCMHNJIXSA-N
XLogP4.15
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6038858
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126216366
5-[[4-(diethylamino)phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 3420761
(5E)-5-[(3-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126359773
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126363136
5-[(2-bromophenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 5207330
(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126278855
(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126280707
(5Z)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126347185
ethyl 2-[5-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 126211578
methyl 2-[4-[(E)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126275970
2-[4-[(Z)-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetic acid
CID 126374870

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126214238) is (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CCN(CC)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DWQKURXLTQSADS-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-3-26(4-2)21-11-9-18(10-12-21)15-22-24(30)28(25(31)32-22)17-23(29)27-14-13-19-7-5-6-8-20(19)16-27/h5-12,15H,3-4,13-14,16-17H2,1-2H3/b22-15-.
What are the key properties of (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 449.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126214238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).